4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-[3-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]benzoic acid

C34H27FN10O6 — CID 162752337

IUPAC4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-[3-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]benzoic acid
SMILESCOC(=O)c1ccc(CCCc2cc(C(=O)O)c(NC(=O)c3ccc(-n4ccnc4)nn3)cc2F)cc1NC(=O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C34H27FN10O6/c1-51-34(50)22-6-5-20(15-27(22)38-31(46)25-7-9-29(42-40-25)44-13-11-36-18-44)3-2-4-21-16-23(33(48)49)28(17-24(21)35)39-32(47)26-8-10-30(43-41-26)45-14-12-37-19-45/h5-19H,2-4H2,1H3,(H,38,46)(H,39,47)(H,48,49)
InChIKeyXRBKSJCLUYEJKU-UHFFFAOYSA-N
MW690.65 g/mol
LogP3.94
Rot. Bonds12

About 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-[3-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]benzoic acid

4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-[3-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]benzoic acid (PubChem CID 162752337) has the molecular formula C34H27FN10O6 and a molecular weight of 690.65 g/mol. Its IUPAC name is 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-[3-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-[3-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]benzoic acid
PubChem CID162752337
Molecular FormulaC34H27FN10O6
Molecular Weight690.65 g/mol
Exact Mass690.21
IUPAC Name4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-[3-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]benzoic acid
SMILESCOC(=O)c1ccc(CCCc2cc(C(=O)O)c(NC(=O)c3ccc(-n4ccnc4)nn3)cc2F)cc1NC(=O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C34H27FN10O6/c1-51-34(50)22-6-5-20(15-27(22)38-31(46)25-7-9-29(42-40-25)44-13-11-36-18-44)3-2-4-21-16-23(33(48)49)28(17-24(21)35)39-32(47)26-8-10-30(43-41-26)45-14-12-37-19-45/h5-19H,2-4H2,1H3,(H,38,46)(H,39,47)(H,48,49)
InChIKeyXRBKSJCLUYEJKU-UHFFFAOYSA-N
XLogP3.94
TPSA209.00 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.65
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-[3-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]benzoic acid?
The IUPAC name of 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-[3-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]benzoic acid (CID 162752337) is 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-[3-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]benzoic acid.
What is the SMILES notation for 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-[3-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]benzoic acid?
The canonical SMILES for 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-[3-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]benzoic acid is COC(=O)c1ccc(CCCc2cc(C(=O)O)c(NC(=O)c3ccc(-n4ccnc4)nn3)cc2F)cc1NC(=O)c1ccc(-n2ccnc2)nn1.
What is the InChIKey of 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-[3-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]benzoic acid?
The InChIKey is XRBKSJCLUYEJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27FN10O6/c1-51-34(50)22-6-5-20(15-27(22)38-31(46)25-7-9-29(42-40-25)44-13-11-36-18-44)3-2-4-21-16-23(33(48)49)28(17-24(21)35)39-32(47)26-8-10-30(43-41-26)45-14-12-37-19-45/h5-19H,2-4H2,1H3,(H,38,46)(H,39,47)(H,48,49).
What are the key properties of 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-[3-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]benzoic acid?
4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-[3-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]benzoic acid has a molecular weight of 690.65 g/mol, XLogP of 3.94, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-[3-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]benzoic acid is sourced from PubChem (CID 162752337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).